Ion Transport And Solvation Dynamics
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Ion Transport And Solvation Dynamics
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Author : Marco Masia
language : en
Publisher: LAP Lambert Academic Publishing
Release Date : 2009-09
Ion Transport And Solvation Dynamics written by Marco Masia and has been published by LAP Lambert Academic Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09 with Ions categories.
Over the last few decades, computer simulations have provided a valid instrument for exploring the behaviour of matter at the atomistic scale. It is now possible to get a deep insight on the details of dynamical, structural and statistical features of many systems. One of the problems which have attracted scientific interest since almost one hundred years is related with the behaviour of ions dissolved in water or in other solvents; ion solvation is in fact, a phenomenon which rules many biochemical and electrochemical systems of fundamental and applied interest. In this book three different aspects related with computational studies of ion solvation and ion transport are presented: in the first part the main features of the exchange process between first and second ionic solvation shells in water are explored. The second part deals with the study of ion solvation in two types of Plasticizers, solvents commonly used in Lithium Ion Batteries. Finally, methods to include the effect of ion and molecular polarization in computer simuations are explored. The book is intended for people interested in fundamental aspects of ion solvation.
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers
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Author : Marco Masia
language : en
Publisher:
Release Date : 2005
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers written by Marco Masia and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Solvation Dynamics And Transport Of Ions And Electrons In Fluids
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Author : Eyal Neria
language : en
Publisher:
Release Date : 1993
Solvation Dynamics And Transport Of Ions And Electrons In Fluids written by Eyal Neria and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Electrolyte solutions categories.
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers
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Author :
language : en
Publisher:
Release Date : 2005
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Resumen El argumento fundamental de esta tesis es el estudio de la solvatación iónica por medio de cálculos con ordenador. Tres lineas de investigación han sido seguidas: (i) Solvatación y mobilidad ionica. Las características principales del processo de intercambio entre la primera y la segunda capa de hidratación iónica para Li+ en agua se ha encontrado ser independiente del estado termodinamico en gran medida. Ha sido demostrado que el desplazamiento cuadrático medio de moléculas pertenecientes a complejos inertes está caracterizado por un largo transitorio debido a la lenta relajación rotacional del complejo. El incremento del coeficiente de difusión iónico debido a los intecambios en la capa de solvatación ha sido calculado por primera vez en el caso de Li+ y Na+. Finalmente, se han derivado leyes de probabilidad que ponen en relación la estereoquímica y la velocidad iónica instantanea. (ii) Plastificantes. Se propone un nuevo procedimiento para el desarrollo de campos de fuerza intramoleculares, que funciona satisfactoriamente en el caso de dos moleculas de interés en las Batterias a Iones de Litio: carbonato de etileno y g-butirolactona. Respecto a la solvatación de Li+ en los dos solventes, el ión está coordenado por 4 moleculas a través del oxigeno del carbonilo con pequeñas distorsiones de la geometría molecular. La nueva asignación de los modos vibracionales hecha para las dos moléculas ha permitido calcular los cambios inducidos por el ión litio, explicando varias caracteristicas de los espectros esperimentales. (iii) Polarización. Se ha estudiado la eficacia de los metodos de polarización más comunes para simulaciones de Dinámica Molecular en dímeros ión-molécula, usando calculos ab initio como referencia. En lugar de centrarnos en la superficie de energía potencial completa (procedimiento típico), se ha considerado solo la parte electrostática. Se han desarrollado nuevos modelos polarizables para agua y tetracloruro de carbono, que reproducen el compor.
Ions In Solution And Their Solvation
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Author : Yizhak Marcus
language : en
Publisher: John Wiley & Sons
Release Date : 2015-08-03
Ions In Solution And Their Solvation written by Yizhak Marcus and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-03 with Science categories.
The book starts with an exposition of the relevant properties of ions and continues with a description of their solvation in the gas phase. The book contains a large amount of factual information in the form of extensive tables of critically examined data and illustrations of the points made throughout. It covers: the relevant properties of prospective liquid solvents for the ions the process of the transfer of ions from the gas phase into a liquid where they are solvated various aspects of the solutions of the ions, such as structural and transport ones and the effects of the ions on the solvent dynamics and structure what happens in cases where the solvent is a mixture selective solvation takes place applications of the concepts expounded previously in fields such as electrochemistry, hydrometallurgy, separation chemistry, biophysics, and synthetic methods
Ionic Solvation
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Author : Gennadiĭ Alekseevich Krestov
language : en
Publisher: Prentice Hall
Release Date : 1994
Ionic Solvation written by Gennadiĭ Alekseevich Krestov and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Science categories.
This comprehensive, widely-read anthology presents cogent and provocativearticles from differing political perspectives on major issues in post-World WarII America. The fourth edition is considerably expanded to include newselections on the AIDS epidemic, gay rights, the women's movement, and theClinton-Gore administration. In addition to articles by leading historians theeditors have chosen first-person accounts by participants in each of the issuesunder discussion, from Martin Luther King, Jr.'s "Letter from the BirminghamJail" to Al Gore's speech on environmentalism. With lively introductions to eachsection providing a context for the articles, this book helps students makesense of the tumultuous world of our time.
Electron And Ion Transfer In Condensed Media Theoretical Physics For Reaction Kinetics
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Author : Alexei A Kornyshev
language : en
Publisher: World Scientific
Release Date : 1997-07-15
Electron And Ion Transfer In Condensed Media Theoretical Physics For Reaction Kinetics written by Alexei A Kornyshev and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-07-15 with categories.
An elementary act of charge transfer determines a variety of phenomena in physics, chemistry and biology. The study of charge transfer processes has developed together with general progress in theoretical physics and in fast high resolution spectroscopy, so that research deals now with a broad class of systems, materials and environmental conditions. The specific topics covered are: (1) the environment and reactant-environment interaction at bulk and interfaces; (2) the elementary act of electron and proton transfer; homogeneous and heterogeneous processes; (3) processes of ion and heavy group transfer; ion transport in complex systems; (4) artificially and naturally organized charge transfer in physics, chemistry and biology, technological applications (molecular electronics, sensors, modified electrodes, membrane transport).
Ion Solvation
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Author : Y. Marcus
language : en
Publisher: John Wiley & Sons
Release Date : 1985
Ion Solvation written by Y. Marcus and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with Science categories.
Chemical reactions generally take place in solution and often involve ions. The behaviour of ions in solution, manifested through ion solvation, is therefore of prime interest in chemistry. This book considers in depth the phenomenology of ion solvation and the models and interpretations that have been proposed as the physical causes for the observed phenomena. It contains a thorough discussion of the statistical thermodynamic background of the solvation process from which a discussion of the actual thermodynamics is developed. This, in turn, serves as a background to the structural and kinetic features of ion solvation.
Solvation And Electron Transfer Reaction Dynamics
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Author : Joel Samuel Bader
language : en
Publisher:
Release Date : 1991
Solvation And Electron Transfer Reaction Dynamics written by Joel Samuel Bader and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Oxydation-reduction reaction categories.
Modeling Ion Conduction Through Salt Doped Polymers
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Author : Kuan-Hsuan Shen
language : en
Publisher:
Release Date : 2020
Modeling Ion Conduction Through Salt Doped Polymers written by Kuan-Hsuan Shen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Molecular dynamics categories.
Solid polymer electrolytes are attractive for use in batteries due to their ease of fabrication, electrochemical stability, and mechanical robustness. However, their low ion conductivity leads to insufficiently low charge/discharge rates for many applications. Our research employs coarse-grained molecular dynamics (MD) simulations to understand ion transport in both salt-doped homopolymers and block copolymers under different conditions, to aid the design of future materials with improved conduction.